The electronic structure of polymeric complex Co(thiazole)2Cl2 studied by first-principle calculation |
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| Institution: | 1. Department of Physics and State Key Lab of Laser Technology, Huazhong University of Science and Technology, Wuhan 430074, China;2. International Center of Materials Physics, Chinese Academy of Science, Shenyang 110015, China |
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| Abstract: | One-dimensional dihalide-bridged polymer Co(thiazole)2Cl2 has been studied with the self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). Spin distributions in ferromagnetic and antiferromagnetic states of it have been obtained by the calculation. The electronic structure and magnetic coupling between tow cobalt (II) ions along chain are discussed. |
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